Bayesian Error Estimation in Density Functional Theory

Details Bayesian Error Estimation in Density Functional Theory Bayesian Error Estimation in Density Functional Theory

2005-06-09

arxiv.org/abs/cond-mat/0506225v1

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.95.216401

We present a practical scheme for performing error estimates for Density Functional Theory calculations. The approach which is based on ideas from Bayesian statistics involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies for molecules and solids. Fluctuations within the ensemble can then be used to estimate errors relative to experiment on calculated quantities like binding energies, bond lengths, and vibrational frequencies. It is demonstrated that the error bars on energy differences may vary by orders of magnitude for different systems in good agreement with existing experience.

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